[(4aS,6R,7aR)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-cyclopropylmethanone;1-[(4aS,6R,7aR)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-2-methylpropan-1-one;2-[(4aS,6S,7aS)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-2-yl]acetonitrile;(4aS,6R,7aR)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(1,3,4-thiadiazol-2-yl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxamide;2-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,2,3,3a,4,6,7,7a-octahydroinden-5-one

C89H114N28O5S — CID 160901838

About [(4aS,6R,7aR)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-cyclopropylmethanone;1-[(4aS,6R,7aR)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-2-methylpropan-1-one;2-[(4aS,6S,7aS)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-2-yl]acetonitrile;(4aS,6R,7aR)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(1,3,4-thiadiazol-2-yl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxamide;2-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,2,3,3a,4,6,7,7a-octahydroinden-5-one

[(4aS,6R,7aR)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-cyclopropylmethanone;1-[(4aS,6R,7aR)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-2-methylpropan-1-one;2-[(4aS,6S,7aS)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-2-yl]acetonitrile;(4aS,6R,7aR)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(1,3,4-thiadiazol-2-yl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxamide;2-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,2,3,3a,4,6,7,7a-octahydroinden-5-one (PubChem CID 160901838) has the molecular formula C89H114N28O5S and a molecular weight of 1688.15 g/mol. Its IUPAC name is [(4aS,6R,7aR)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-cyclopropylmethanone;1-[(4aS,6R,7aR)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-2-methylpropan-1-one;2-[(4aS,6S,7aS)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-2-yl]acetonitrile;(4aS,6R,7aR)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(1,3,4-thiadiazol-2-yl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxamide;2-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,2,3,3a,4,6,7,7a-octahydroinden-5-one.

Molecular Properties

• Compound Name: [(4aS,6R,7aR)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-cyclopropylmethanone;1-[(4aS,6R,7aR)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-2-methylpropan-1-one;2-[(4aS,6S,7aS)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-2-yl]acetonitrile;(4aS,6R,7aR)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(1,3,4-thiadiazol-2-yl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxamide;2-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,2,3,3a,4,6,7,7a-octahydroinden-5-one
• PubChem CID: 160901838
• Molecular Formula: C89H114N28O5S
• Molecular Weight: 1688.15 g/mol
• Exact Mass: 1686.92
• IUPAC Name: [(4aS,6R,7aR)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-cyclopropylmethanone;1-[(4aS,6R,7aR)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-2-methylpropan-1-one;2-[(4aS,6S,7aS)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-2-yl]acetonitrile;(4aS,6R,7aR)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(1,3,4-thiadiazol-2-yl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxamide;2-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,2,3,3a,4,6,7,7a-octahydroinden-5-one
• SMILES: CC(C)C(=O)N1CC[C@H]2C[C@@H](N(C)c3ncnc4[nH]ccc34)C[C@H]2C1.CN(c1ncnc2[nH]ccc12)C1CC2CCC(=O)CC2C1.CN(c1ncnc2[nH]ccc12)[C@@H]1C[C@@H]2CCN(C(=O)C3CC3)C[C@@H]2C1.CN(c1ncnc2[nH]ccc12)[C@@H]1C[C@@H]2CCN(C(=O)Nc3nncs3)C[C@@H]2C1.CN(c1ncnc2[nH]ccc12)[C@H]1C[C@H]2CC(=O)N(CC#N)C[C@H]2C1
• InChI: InChI=1S/C19H25N5O.C19H27N5O.C18H22N8OS.C17H20N6O.C16H20N4O/c1-23(18-16-4-6-20-17(16)21-11-22-18)15-8-13-5-7-24(10-14(13)9-15)19(25)12-2-3-12;1-12(2)19(25)24-7-5-13-8-15(9-14(13)10-24)23(3)18-16-4-6-20-17(16)21-11-22-18;1-25(16-14-2-4-19-15(14)20-9-21-16)13-6-11-3-5-26(8-12(11)7-13)18(27)23-17-24-22-10-28-17;1-22(17-14-2-4-19-16(14)20-10-21-17)13-6-11-8-15(24)23(5-3-18)9-12(11)7-13;1-20(16-14-4-5-17-15(14)18-9-19-16)12-6-10-2-3-13(21)8-11(10)7-12/h4,6,11-15H,2-3,5,7-10H2,1H3,(H,20,21,22);4,6,11-15H,5,7-10H2,1-3H3,(H,20,21,22);2,4,9-13H,3,5-8H2,1H3,(H,19,20,21)(H,23,24,27);2,4,10-13H,5-9H2,1H3,(H,19,20,21);4-5,9-12H,2-3,6-8H2,1H3,(H,17,18,19)/t2*13-,14-,15+;11-,12-,13+;11-,12+,13-;/m0000./s1
• InChIKey: SPPLNQZJQDXHLZ-GBQPCHDLSA-N
• XLogP: 11.77
• TPSA: 383.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 14
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1688.15
LogP ≤ 5	11.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4aS,6R,7aR)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-cyclopropylmethanone;1-[(4aS,6R,7aR)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-2-methylpropan-1-one;2-[(4aS,6S,7aS)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-2-yl]acetonitrile;(4aS,6R,7aR)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(1,3,4-thiadiazol-2-yl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxamide;2-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,2,3,3a,4,6,7,7a-octahydroinden-5-one?

The IUPAC name of [(4aS,6R,7aR)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-cyclopropylmethanone;1-[(4aS,6R,7aR)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-2-methylpropan-1-one;2-[(4aS,6S,7aS)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-2-yl]acetonitrile;(4aS,6R,7aR)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(1,3,4-thiadiazol-2-yl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxamide;2-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,2,3,3a,4,6,7,7a-octahydroinden-5-one (CID 160901838) is [(4aS,6R,7aR)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-cyclopropylmethanone;1-[(4aS,6R,7aR)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-2-methylpropan-1-one;2-[(4aS,6S,7aS)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-2-yl]acetonitrile;(4aS,6R,7aR)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(1,3,4-thiadiazol-2-yl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxamide;2-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,2,3,3a,4,6,7,7a-octahydroinden-5-one.

What is the SMILES notation for [(4aS,6R,7aR)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-cyclopropylmethanone;1-[(4aS,6R,7aR)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-2-methylpropan-1-one;2-[(4aS,6S,7aS)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-2-yl]acetonitrile;(4aS,6R,7aR)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(1,3,4-thiadiazol-2-yl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxamide;2-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,2,3,3a,4,6,7,7a-octahydroinden-5-one?

The canonical SMILES for [(4aS,6R,7aR)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-cyclopropylmethanone;1-[(4aS,6R,7aR)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-2-methylpropan-1-one;2-[(4aS,6S,7aS)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-2-yl]acetonitrile;(4aS,6R,7aR)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(1,3,4-thiadiazol-2-yl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxamide;2-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,2,3,3a,4,6,7,7a-octahydroinden-5-one is CC(C)C(=O)N1CC[C@H]2C[C@@H](N(C)c3ncnc4[nH]ccc34)C[C@H]2C1.CN(c1ncnc2[nH]ccc12)C1CC2CCC(=O)CC2C1.CN(c1ncnc2[nH]ccc12)[C@@H]1C[C@@H]2CCN(C(=O)C3CC3)C[C@@H]2C1.CN(c1ncnc2[nH]ccc12)[C@@H]1C[C@@H]2CCN(C(=O)Nc3nncs3)C[C@@H]2C1.CN(c1ncnc2[nH]ccc12)[C@H]1C[C@H]2CC(=O)N(CC#N)C[C@H]2C1.

What is the InChIKey of [(4aS,6R,7aR)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-cyclopropylmethanone;1-[(4aS,6R,7aR)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-2-methylpropan-1-one;2-[(4aS,6S,7aS)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-2-yl]acetonitrile;(4aS,6R,7aR)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(1,3,4-thiadiazol-2-yl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxamide;2-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,2,3,3a,4,6,7,7a-octahydroinden-5-one?

The InChIKey is SPPLNQZJQDXHLZ-GBQPCHDLSA-N. The full InChI is InChI=1S/C19H25N5O.C19H27N5O.C18H22N8OS.C17H20N6O.C16H20N4O/c1-23(18-16-4-6-20-17(16)21-11-22-18)15-8-13-5-7-24(10-14(13)9-15)19(25)12-2-3-12;1-12(2)19(25)24-7-5-13-8-15(9-14(13)10-24)23(3)18-16-4-6-20-17(16)21-11-22-18;1-25(16-14-2-4-19-15(14)20-9-21-16)13-6-11-3-5-26(8-12(11)7-13)18(27)23-17-24-22-10-28-17;1-22(17-14-2-4-19-16(14)20-10-21-17)13-6-11-8-15(24)23(5-3-18)9-12(11)7-13;1-20(16-14-4-5-17-15(14)18-9-19-16)12-6-10-2-3-13(21)8-11(10)7-12/h4,6,11-15H,2-3,5,7-10H2,1H3,(H,20,21,22);4,6,11-15H,5,7-10H2,1-3H3,(H,20,21,22);2,4,9-13H,3,5-8H2,1H3,(H,19,20,21)(H,23,24,27);2,4,10-13H,5-9H2,1H3,(H,19,20,21);4-5,9-12H,2-3,6-8H2,1H3,(H,17,18,19)/t2*13-,14-,15+;11-,12-,13+;11-,12+,13-;/m0000./s1.

What are the key properties of [(4aS,6R,7aR)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-cyclopropylmethanone;1-[(4aS,6R,7aR)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-2-methylpropan-1-one;2-[(4aS,6S,7aS)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-2-yl]acetonitrile;(4aS,6R,7aR)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(1,3,4-thiadiazol-2-yl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxamide;2-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,2,3,3a,4,6,7,7a-octahydroinden-5-one?

[(4aS,6R,7aR)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-cyclopropylmethanone;1-[(4aS,6R,7aR)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-2-methylpropan-1-one;2-[(4aS,6S,7aS)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-2-yl]acetonitrile;(4aS,6R,7aR)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(1,3,4-thiadiazol-2-yl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxamide;2-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,2,3,3a,4,6,7,7a-octahydroinden-5-one has a molecular weight of 1688.15 g/mol, XLogP of 11.77, 14 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aS,6R,7aR)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-cyclopropylmethanone;1-[(4aS,6R,7aR)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-2-methylpropan-1-one;2-[(4aS,6S,7aS)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-2-yl]acetonitrile;(4aS,6R,7aR)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(1,3,4-thiadiazol-2-yl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxamide;2-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,2,3,3a,4,6,7,7a-octahydroinden-5-one is sourced from PubChem (CID 160901838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).